3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one

C26H31N3O2 — CID 18377489

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
SMILESCC(C)N1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21
InChIInChI=1S/C26H31N3O2/c1-18(2)29-24-16-25-22(14-21(24)15-26(29)30)23(27-31-25)9-8-19-10-12-28(13-11-19)17-20-6-4-3-5-7-20/h3-7,14,16,18-19H,8-13,15,17H2,1-2H3
InChIKeyWLKAAFUNSFCQPB-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.97
Rot. Bonds6

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one

3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one (PubChem CID 18377489) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
PubChem CID18377489
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
SMILESCC(C)N1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21
InChIInChI=1S/C26H31N3O2/c1-18(2)29-24-16-25-22(14-21(24)15-26(29)30)23(27-31-25)9-8-19-10-12-28(13-11-19)17-20-6-4-3-5-7-20/h3-7,14,16,18-19H,8-13,15,17H2,1-2H3
InChIKeyWLKAAFUNSFCQPB-UHFFFAOYSA-N
XLogP4.97
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
CID 18377514
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068220
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923205
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018881
3-[2-(1-benzylpiperidin-4-yl)ethoxy]-6-fluoro-1,2-benzoxazole
CID 22068435
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile
CID 68917961
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
CID 68917960
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one (CID 18377489) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one is CC(C)N1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
The InChIKey is WLKAAFUNSFCQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18(2)29-24-16-25-22(14-21(24)15-26(29)30)23(27-31-25)9-8-19-10-12-28(13-11-19)17-20-6-4-3-5-7-20/h3-7,14,16,18-19H,8-13,15,17H2,1-2H3.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one has a molecular weight of 417.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 18377489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).